2-Chlorobenzoic Acid → 4''-[3-Butyl-1-(2-chloro-5-nitro-phenyl)-5-oxo-1,5-dihydro-[1,2,4]triazol-4-ylmethyl]-biphenyl-2-sulfonic acid 2-chloro-benzoylamide

HRID 1131151Notes

Reaction equation

HRID 1131151 reaction equation
[C:48]([n:49]1[cH:50][cH:51][n:52][cH:53]1)([n:54]1[cH:55][cH:56][n:57][cH:58]1)=[O:59].[CH2:1]([CH2:2][CH2:3][CH3:4])[c:5]1[n:6]([CH2:21][c:22]2[cH:23][cH:24][c:25](-[c:28]3[c:29]([S:34]([NH2:35])(=[O:36])=[O:37])[cH:30][cH:31][cH:32][cH:33]3)[cH:26][cH:27]2)[c:7](=[O:20])[n:8](-[c:10]2[c:11]([Cl:19])[cH:12][cH:13][c:14]([N+:16](=[O:17])[O-:18])[cH:15]2)[n:9]1.[CH2:60]1[CH2:61][CH2:62][C:63]2=[N:68][CH2:67][CH2:66][CH2:65][N:64]2[CH2:69][CH2:70]1.[OH:38][C:39](=[O:40])[c:41]1[cH:42][cH:43][cH:44][cH:45][c:46]1[Cl:47]>>[CH2:1]([CH2:2][CH2:3][CH3:4])[c:5]1[n:6]([CH2:21][c:22]2[cH:23][cH:24][c:25](-[c:28]3[c:29]([S:34]([NH:35][C:39](=[O:38])[c:41]4[cH:42][cH:43][cH:44][cH:45][c:46]4[Cl:47])(=[O:36])=[O:37])[cH:30][cH:31][cH:32][cH:33]3)[cH:26][cH:27]2)[c:7](=[O:20])[n:8](-[c:10]2[c:11]([Cl:19])[cH:12][cH:13][c:14]([N+:16](=[O:17])[O-:18])[cH:15]2)[n:9]1

Participants

5

Reactant 4

HCID 83742-Chlorobenzoic AcidHCID 682631,1'-CarbonyldiimidazoleHCID 811841,8-Diazabicyclo(5.4.0)undec-7-eneHCID 103250495-n-Butyl-2-(2-chloro-5-nitrophenyl)-2,4-dihydro-4-[(2'-sulfamoylbiphenyl-4-yl)methyl]-3H-1,2,4-triazol-3-one

Product 1

HCID 104171444''-[3-Butyl-1-(2-chloro-5-nitro-phenyl)-5-oxo-1,5-dihydro-[1,2,4]triazol-4-ylmethyl]-biphenyl-2-sulfonic acid 2-chloro-benzoylamide

Sources & evidence

ORD record
ord-d2f04c6efb7b4841a7655c72413f6fb1
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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